title: Characterizing metal coordination environments in porous organic polymers: a joint density functional theory and experimental infrared spectroscopy study.
abstract: Very POP right now! DFT computational analysis on the structural, energetic, and IR spectroscopic characteristics of a porous organic polymer support, [Ta(NMe2 )5 ] as a molecular precursor, and the catalytic material synthesized from these two components are presented and analyzed against recorded IR spectra of these systems. The analysis leads to unambiguous identification of the atomic structure of the POP-supported Ta-amide reaction center synthesized in the experiment.
authors.affiliation: Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, IL 60349 (USA).
authors.forename: Juan M
authors.initials: JM
authors.lastname: López-Encarnación
authors.forename: Kristine K
authors.initials: KK
authors.lastname: Tanabe
authors.forename: Marc J A
authors.initials: MJ
authors.lastname: Johnson
authors.forename: Julius
authors.initials: J
authors.lastname: Jellinek
keywords: IR spectroscopy; density functional calculations; polymers; tantalum; transition metals